A DFT plus U Investigation on Methylamine Decomposition Catalyzed by Pt-4 Cluster Supported on Oxygen Defective Rutile(110) TiO2

作者：Lu Cunqin; Liu Jianhong^*; Jin Chun; Guo Yong; Wang Guichang^*

来源：Chemical Research in Chinese Universities, 2017, 33(3): 406-414.

DOI：10.1007/s40242-017-6489-z

• Pt-4 cluster
• Methylamine decomposition
• Titania
• Density functional theory slab calculations with Hubbard correction

The adsorption and decomposition mechanisms of methylamine catalyzed by Pt-4 cluster supported on rutile(110) titania[namely, Pt-4/TiO2-R(110)] were investigated via density functional theory slab calculations with Hubbard corrections(DFT+U). The adsorption energies under the most stable configuration of the possible species and the energy barriers of the possible elementary reactions involved in methylamine decomposition were obtained. Through systematic calculations for the reaction mechanism of methylamine decomposition on the Pt-4/TiO2-R(110), the most possible decomposition path is CH3NH2 -> CH2NH2+H. CH2NH+2H -> CHNH+3H -> HCN+4H -> CN+5H, which is similar to that of methylamine dissociation catalyzed by Pt(100) surface.

• 出版日期2017-6
• 单位山西大同大学; 南开大学